REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.665 174.600 0.108 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 L N 0.983 122.296 121.223 0.149 0.000 2.263 2 L HA 0.010 4.349 4.340 -0.001 0.000 0.216 2 L C 2.279 179.253 176.870 0.173 0.000 1.111 2 L CA 1.325 56.303 54.840 0.229 0.000 0.773 2 L CB -1.010 41.158 42.059 0.182 0.000 0.906 2 L HN 0.689 nan 8.230 nan 0.000 0.439 3 L N -1.028 120.248 121.223 0.088 0.000 2.056 3 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 3 L C 2.426 179.333 176.870 0.063 0.000 1.078 3 L CA 1.441 56.314 54.840 0.055 0.000 0.749 3 L CB -0.749 41.318 42.059 0.013 0.000 0.901 3 L HN 0.288 nan 8.230 nan 0.000 0.433 4 E N -0.781 119.428 120.200 0.015 0.000 2.107 4 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 4 E C 1.850 178.599 176.600 0.248 0.000 0.982 4 E CA 0.650 57.082 56.400 0.054 0.000 0.809 4 E CB -0.288 29.166 29.700 -0.410 0.000 0.756 4 E HN 0.205 nan 8.360 nan 0.000 0.459 5 F N 0.993 120.994 119.950 0.086 0.000 2.102 5 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 5 F C 2.139 177.986 175.800 0.078 0.000 1.105 5 F CA 1.679 59.750 58.000 0.119 0.000 1.239 5 F CB -0.843 38.255 39.000 0.164 0.000 0.991 5 F HN 0.062 nan 8.300 nan 0.000 0.474 6 G N -0.251 108.575 108.800 0.044 0.000 2.422 6 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 6 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 6 G C 1.805 176.690 174.900 -0.025 0.000 1.146 6 G CA 0.847 45.904 45.100 -0.072 0.000 0.769 6 G HN 0.402 nan 8.290 nan 0.000 0.547 7 K N -0.412 120.026 120.400 0.064 0.000 2.097 7 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 7 K C 2.414 179.088 176.600 0.124 0.000 1.050 7 K CA 0.976 57.325 56.287 0.103 0.000 0.938 7 K CB -0.219 32.377 32.500 0.160 0.000 0.718 7 K HN 0.335 nan 8.250 nan 0.000 0.442 8 M N 0.731 120.403 119.600 0.119 0.000 2.086 8 M HA -0.146 4.334 4.480 -0.001 0.000 0.261 8 M C 1.906 178.190 176.300 -0.027 0.000 1.067 8 M CA 1.543 56.863 55.300 0.033 0.000 1.116 8 M CB -0.063 32.504 32.600 -0.056 0.000 1.348 8 M HN 0.166 nan 8.290 nan 0.000 0.407 9 I N 0.117 120.614 120.570 -0.122 0.000 2.163 9 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 9 I C 2.336 178.412 176.117 -0.068 0.000 1.085 9 I CA 0.940 62.145 61.300 -0.158 0.000 1.347 9 I CB -0.572 37.221 38.000 -0.344 0.000 1.044 9 I HN 0.359 nan 8.210 nan 0.000 0.408 10 L N 1.075 122.272 121.223 -0.043 0.000 2.012 10 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 10 L C 2.380 179.253 176.870 0.005 0.000 1.073 10 L CA 1.932 56.764 54.840 -0.012 0.000 0.748 10 L CB -0.676 41.382 42.059 -0.002 0.000 0.891 10 L HN 0.223 nan 8.230 nan 0.000 0.431 11 E N -0.852 119.364 120.200 0.027 0.000 2.077 11 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 11 E C 2.073 178.689 176.600 0.028 0.000 0.989 11 E CA 1.305 57.730 56.400 0.042 0.000 0.800 11 E CB -0.086 29.666 29.700 0.087 0.000 0.746 11 E HN 0.495 nan 8.360 nan 0.000 0.452 12 E N -0.005 120.205 120.200 0.018 0.000 2.046 12 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 12 E C 2.126 178.732 176.600 0.010 0.000 0.982 12 E CA 1.916 58.323 56.400 0.012 0.000 0.800 12 E CB 0.049 29.751 29.700 0.002 0.000 0.756 12 E HN 0.330 nan 8.360 nan 0.000 0.449 13 T N -3.519 111.038 114.554 0.005 0.000 3.014 13 T HA 0.431 4.780 4.350 -0.001 0.000 0.250 13 T C 0.976 175.665 174.700 -0.019 0.000 1.060 13 T CA 0.389 62.492 62.100 0.004 0.000 1.040 13 T CB 0.273 69.158 68.868 0.029 0.000 0.971 13 T HN 0.344 nan 8.240 nan 0.000 0.497 17 L N 2.426 123.620 121.223 -0.048 0.000 2.331 17 L HA 0.207 4.546 4.340 -0.001 0.000 0.278 17 L C 1.590 178.461 176.870 0.001 0.000 1.106 17 L CA 0.048 54.876 54.840 -0.021 0.000 0.824 17 L CB 1.181 43.228 42.059 -0.019 0.000 1.142 17 L HN 0.992 nan 8.230 nan 0.000 0.443 18 A N 5.292 128.117 122.820 0.008 0.000 1.903 18 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 18 A C 0.978 178.594 177.584 0.054 0.000 1.191 18 A CA 1.316 53.369 52.037 0.027 0.000 0.638 18 A CB -0.378 18.590 19.000 -0.053 0.000 0.823 18 A HN 0.500 nan 8.150 nan 0.000 0.451 19 I N 0.004 120.598 120.570 0.039 0.000 2.336 19 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 19 I C -2.115 174.016 176.117 0.024 0.000 0.991 19 I CA -1.924 59.405 61.300 0.050 0.000 1.227 19 I CB 1.206 39.241 38.000 0.059 0.000 1.366 19 I HN 0.145 nan 8.210 nan 0.000 0.466 20 P HA 0.249 nan 4.420 nan 0.000 0.274 20 P C 0.560 177.875 177.300 0.025 0.000 1.673 20 P CA -0.030 63.095 63.100 0.041 0.000 1.193 20 P CB 0.825 32.551 31.700 0.044 0.000 1.571 21 S N -0.609 115.062 115.700 -0.049 0.000 2.395 21 S HA -0.007 4.463 4.470 -0.001 0.000 0.225 21 S C 0.829 175.236 174.600 -0.321 0.000 1.027 21 S CA 1.029 59.114 58.200 -0.192 0.000 0.965 21 S CB -0.447 62.485 63.200 -0.446 0.000 0.812 21 S HN 0.267 nan 8.310 nan 0.000 0.482 22 Y N 0.546 120.832 120.300 -0.023 0.000 2.500 22 Y HA 0.250 4.798 4.550 -0.004 0.000 0.246 22 Y C 2.174 178.102 175.900 0.046 0.000 1.146 22 Y CA -0.144 57.897 58.100 -0.098 0.000 1.230 22 Y CB 0.096 38.311 38.460 -0.408 0.000 1.214 22 Y HN 0.262 nan 8.280 nan 0.000 0.526 23 S N -1.128 114.688 115.700 0.194 0.000 2.528 23 S HA 0.006 4.475 4.470 -0.001 0.000 0.219 23 S C 1.079 175.807 174.600 0.212 0.000 0.985 23 S CA 0.561 58.882 58.200 0.201 0.000 0.914 23 S CB -0.243 63.056 63.200 0.164 0.000 0.776 23 S HN 0.210 nan 8.310 nan 0.000 0.526 24 S N -0.432 115.392 115.700 0.207 0.000 2.941 24 S HA 0.353 4.822 4.470 -0.001 0.000 0.248 24 S C -0.781 173.942 174.600 0.205 0.000 0.962 24 S CA -0.752 57.564 58.200 0.193 0.000 1.092 24 S CB -0.650 62.638 63.200 0.146 0.000 1.113 24 S HN 0.407 nan 8.310 nan 0.000 0.512 25 Y N 2.616 122.974 120.300 0.096 0.000 2.320 25 Y HA 0.573 5.123 4.550 -0.001 0.000 0.334 25 Y C 1.057 176.983 175.900 0.043 0.000 1.055 25 Y CA 1.045 59.171 58.100 0.044 0.000 1.143 25 Y CB 0.648 39.099 38.460 -0.016 0.000 1.193 25 Y HN 0.699 nan 8.280 nan 0.000 0.477 26 G N 3.120 111.792 108.800 -0.213 0.000 2.582 26 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.288 26 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.288 26 G C 0.708 175.623 174.900 0.025 0.000 1.247 26 G CA 0.134 45.082 45.100 -0.254 0.000 0.972 26 G HN 0.846 nan 8.290 nan 0.000 0.557 27 c N -1.418 117.216 118.600 0.057 0.000 2.865 27 c HA 0.481 5.050 4.570 -0.001 0.000 0.280 27 c C 1.897 175.917 174.090 -0.117 0.000 1.255 27 c CA 1.189 57.542 56.329 0.040 0.000 1.705 27 c CB -0.889 41.650 42.510 0.047 0.000 2.080 27 c HN 0.499 nan 8.230 nan 0.000 0.591 28 Y N -1.227 119.178 120.300 0.175 0.000 2.452 28 Y HA 0.225 4.773 4.550 -0.002 0.000 0.262 28 Y C 1.463 177.497 175.900 0.224 0.000 1.089 28 Y CA -0.215 58.011 58.100 0.211 0.000 1.262 28 Y CB -0.108 38.503 38.460 0.252 0.000 1.236 28 Y HN 0.076 nan 8.280 nan 0.000 0.512 29 c N 2.570 121.397 118.600 0.378 0.000 2.423 29 c HA 0.657 5.227 4.570 -0.001 0.000 0.378 29 c C 1.125 175.391 174.090 0.294 0.000 1.068 29 c CA 0.339 56.880 56.329 0.353 0.000 1.371 29 c CB -1.867 40.880 42.510 0.395 0.000 1.856 29 c HN 0.717 nan 8.230 nan 0.000 0.523 30 G N 1.711 110.670 108.800 0.265 0.000 2.339 30 G HA2 0.080 4.040 3.960 -0.001 0.000 0.275 30 G HA3 0.080 4.040 3.960 -0.001 0.000 0.275 30 G C -1.247 173.802 174.900 0.248 0.000 1.323 30 G CA -0.769 44.484 45.100 0.255 0.000 0.927 30 G HN 0.485 nan 8.290 nan 0.000 0.486 31 W N 2.638 124.006 121.300 0.113 0.000 2.308 31 W HA 0.426 5.084 4.660 -0.002 0.000 0.324 31 W C 1.209 177.765 176.519 0.062 0.000 1.387 31 W CA 2.272 59.673 57.345 0.093 0.000 1.250 31 W CB -0.019 29.486 29.460 0.075 0.000 1.257 31 W HN 2.044 nan 8.180 nan 0.000 0.554 32 G N 3.198 112.101 108.800 0.172 0.000 2.594 32 G HA2 0.121 4.080 3.960 -0.001 0.000 0.297 32 G HA3 0.121 4.080 3.960 -0.001 0.000 0.297 32 G C -0.037 174.897 174.900 0.056 0.000 1.273 32 G CA 0.304 45.506 45.100 0.170 0.000 0.974 32 G HN 1.614 nan 8.290 nan 0.000 0.552 33 G N -1.763 106.998 108.800 -0.066 0.000 2.402 33 G HA2 0.627 4.586 3.960 -0.001 0.000 0.301 33 G HA3 0.627 4.586 3.960 -0.001 0.000 0.301 33 G C -1.200 173.461 174.900 -0.398 0.000 1.615 33 G CA 0.334 45.111 45.100 -0.538 0.000 0.889 33 G HN 0.827 nan 8.290 nan 0.000 0.647 34 K N -0.288 119.823 120.400 -0.481 0.000 2.555 34 K HA 0.772 5.091 4.320 -0.001 0.000 0.279 34 K C 0.422 177.027 176.600 0.009 0.000 0.986 34 K CA -0.086 56.154 56.287 -0.078 0.000 0.880 34 K CB 2.579 35.071 32.500 -0.014 0.000 1.474 34 K HN 2.160 nan 8.250 nan 0.000 0.433 35 G N 0.411 109.288 108.800 0.129 0.000 2.698 35 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.233 35 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.233 35 G C -0.742 174.266 174.900 0.181 0.000 1.352 35 G CA -0.501 44.674 45.100 0.124 0.000 0.879 35 G HN 0.473 nan 8.290 nan 0.000 0.567 36 T N 3.200 117.801 114.554 0.078 0.000 2.806 36 T HA 0.570 4.919 4.350 -0.001 0.000 0.290 36 T C -2.190 172.509 174.700 -0.000 0.000 0.966 36 T CA -0.495 61.594 62.100 -0.019 0.000 1.060 36 T CB 1.634 70.469 68.868 -0.056 0.000 0.927 36 T HN 0.518 nan 8.240 nan 0.000 0.485 37 P HA 0.093 nan 4.420 nan 0.000 0.265 37 P C 0.862 178.073 177.300 -0.147 0.000 1.193 37 P CA -0.268 62.793 63.100 -0.065 0.000 0.765 37 P CB 0.599 32.187 31.700 -0.187 0.000 0.823 38 K N 1.883 122.127 120.400 -0.260 0.000 2.148 38 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 38 K C 0.651 176.997 176.600 -0.425 0.000 1.050 38 K CA 1.545 57.537 56.287 -0.490 0.000 0.942 38 K CB -0.292 31.536 32.500 -1.119 0.000 0.724 38 K HN 0.674 nan 8.250 nan 0.000 0.446 39 D N -3.158 117.064 120.400 -0.296 0.000 2.851 39 D HA 0.208 4.847 4.640 -0.001 0.000 0.339 39 D C 0.579 176.856 176.300 -0.038 0.000 1.347 39 D CA -0.043 53.876 54.000 -0.135 0.000 0.888 39 D CB 0.115 40.856 40.800 -0.098 0.000 1.431 39 D HN -0.159 nan 8.370 nan 0.000 0.509 40 A N -0.140 122.689 122.820 0.014 0.000 1.892 40 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 40 A C 1.989 179.618 177.584 0.076 0.000 1.188 40 A CA 2.911 54.971 52.037 0.038 0.000 0.631 40 A CB -1.472 17.560 19.000 0.053 0.000 0.822 40 A HN 0.625 nan 8.150 nan 0.000 0.447 41 T N -0.426 114.193 114.554 0.108 0.000 2.746 41 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 41 T C 1.704 176.519 174.700 0.191 0.000 1.039 41 T CA 1.678 63.872 62.100 0.156 0.000 1.142 41 T CB -0.390 68.450 68.868 -0.046 0.000 0.866 41 T HN 0.559 nan 8.240 nan 0.000 0.444 42 D N 0.619 121.116 120.400 0.161 0.000 2.219 42 D HA -0.012 4.627 4.640 -0.001 0.000 0.205 42 D C 2.327 178.722 176.300 0.159 0.000 0.970 42 D CA 0.748 54.872 54.000 0.207 0.000 0.851 42 D CB -0.026 40.833 40.800 0.098 0.000 0.943 42 D HN 0.252 nan 8.370 nan 0.000 0.488 43 R N -0.590 119.954 120.500 0.074 0.000 2.115 43 R HA -0.035 4.304 4.340 -0.001 0.000 0.230 43 R C 2.483 178.833 176.300 0.083 0.000 1.111 43 R CA 0.912 57.039 56.100 0.045 0.000 0.976 43 R CB -0.421 29.875 30.300 -0.007 0.000 0.870 43 R HN 0.290 nan 8.270 nan 0.000 0.445 44 c N -0.201 118.435 118.600 0.060 0.000 2.429 44 c HA -0.148 4.421 4.570 -0.001 0.000 0.277 44 c C 2.867 176.931 174.090 -0.044 0.000 1.262 44 c CA 0.327 56.618 56.329 -0.064 0.000 1.733 44 c CB -0.821 41.568 42.510 -0.202 0.000 2.010 44 c HN 0.608 nan 8.230 nan 0.000 0.483 45 c N -0.180 118.504 118.600 0.140 0.000 2.435 45 c HA -0.069 4.500 4.570 -0.001 0.000 0.279 45 c C 2.401 176.589 174.090 0.164 0.000 1.321 45 c CA 0.590 57.048 56.329 0.215 0.000 1.752 45 c CB -1.648 41.087 42.510 0.375 0.000 1.959 45 c HN 0.671 nan 8.230 nan 0.000 0.500 46 F N 1.944 121.860 119.950 -0.057 0.000 2.075 46 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 46 F C 2.232 177.918 175.800 -0.190 0.000 1.113 46 F CA 1.816 59.626 58.000 -0.318 0.000 1.218 46 F CB -0.636 38.007 39.000 -0.596 0.000 0.984 46 F HN 0.032 nan 8.300 nan 0.000 0.472 47 V N 0.531 120.324 119.914 -0.202 0.000 2.407 47 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 47 V C 2.598 178.522 176.094 -0.283 0.000 1.055 47 V CA 2.311 64.450 62.300 -0.268 0.000 1.049 47 V CB -1.109 30.651 31.823 -0.106 0.000 0.662 47 V HN 0.544 nan 8.190 nan 0.000 0.455 48 H N 0.054 118.930 119.070 -0.323 0.000 2.321 48 H HA -0.189 4.367 4.556 -0.001 0.000 0.300 48 H C 2.167 177.205 175.328 -0.483 0.000 1.087 48 H CA 2.062 57.857 56.048 -0.421 0.000 1.319 48 H CB 0.044 29.562 29.762 -0.407 0.000 1.379 48 H HN 0.393 nan 8.280 nan 0.000 0.501 49 D N -0.037 120.161 120.400 -0.336 0.000 2.123 49 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 49 D C 2.513 178.625 176.300 -0.313 0.000 0.992 49 D CA 1.254 55.083 54.000 -0.285 0.000 0.833 49 D CB -0.596 40.162 40.800 -0.070 0.000 0.954 49 D HN 0.350 nan 8.370 nan 0.000 0.455 50 c N -0.337 118.007 118.600 -0.427 0.000 2.440 50 c HA -0.093 4.477 4.570 -0.001 0.000 0.278 50 c C 3.017 176.957 174.090 -0.249 0.000 1.295 50 c CA -0.006 56.104 56.329 -0.365 0.000 1.738 50 c CB -0.934 41.288 42.510 -0.481 0.000 1.987 50 c HN 0.505 nan 8.230 nan 0.000 0.492 51 c N -0.162 118.266 118.600 -0.286 0.000 2.432 51 c HA -0.125 4.444 4.570 -0.001 0.000 0.277 51 c C 2.645 176.674 174.090 -0.102 0.000 1.249 51 c CA 1.005 57.206 56.329 -0.213 0.000 1.725 51 c CB -1.449 40.897 42.510 -0.273 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.209 121.291 120.300 -0.363 0.000 2.224 52 Y HA 0.040 4.588 4.550 -0.003 0.000 0.289 52 Y C 2.708 178.485 175.900 -0.205 0.000 1.146 52 Y CA 1.296 59.213 58.100 -0.304 0.000 1.182 52 Y CB -1.506 36.748 38.460 -0.342 0.000 0.983 52 Y HN 0.426 nan 8.280 nan 0.000 0.524 53 G N -0.152 108.634 108.800 -0.024 0.000 2.470 53 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 53 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 53 G C 1.437 176.303 174.900 -0.057 0.000 1.121 53 G CA 0.806 45.877 45.100 -0.049 0.000 0.766 53 G HN 0.315 nan 8.290 nan 0.000 0.553 54 N N 0.148 118.808 118.700 -0.068 0.000 2.461 54 N HA 0.078 4.818 4.740 -0.001 0.000 0.188 54 N C 0.409 175.881 175.510 -0.064 0.000 1.134 54 N CA 0.269 53.280 53.050 -0.065 0.000 0.878 54 N CB 0.301 38.745 38.487 -0.072 0.000 0.972 54 N HN 0.284 nan 8.380 nan 0.000 0.456 55 L N 1.261 122.440 121.223 -0.073 0.000 2.599 55 L HA 0.407 4.746 4.340 -0.001 0.000 0.241 55 L C -2.278 174.540 176.870 -0.088 0.000 1.207 55 L CA -1.545 53.242 54.840 -0.088 0.000 0.987 55 L CB 0.990 42.974 42.059 -0.125 0.000 1.318 55 L HN -0.332 nan 8.230 nan 0.000 0.458 68 P HA -0.167 nan 4.420 nan 0.000 0.217 68 P C 1.496 178.656 177.300 -0.233 0.000 1.148 68 P CA 1.156 63.962 63.100 -0.490 0.000 0.828 68 P CB 0.583 31.451 31.700 -1.387 0.000 0.783 69 K N -0.152 120.151 120.400 -0.161 0.000 2.155 69 K HA -0.060 4.259 4.320 -0.001 0.000 0.203 69 K C 1.593 178.189 176.600 -0.007 0.000 1.052 69 K CA 1.792 58.059 56.287 -0.032 0.000 0.948 69 K CB -0.001 32.478 32.500 -0.035 0.000 0.728 69 K HN 0.202 nan 8.250 nan 0.000 0.448 70 S N -0.952 114.730 115.700 -0.030 0.000 2.549 70 S HA 0.044 4.513 4.470 -0.001 0.000 0.225 70 S C 0.197 174.788 174.600 -0.014 0.000 1.039 70 S CA -0.519 57.673 58.200 -0.013 0.000 0.942 70 S CB 0.227 63.421 63.200 -0.010 0.000 0.881 70 S HN 0.129 nan 8.310 nan 0.000 0.503 71 D N 3.115 123.503 120.400 -0.020 0.000 2.348 71 D HA 0.188 4.827 4.640 -0.001 0.000 0.253 71 D C -0.221 176.090 176.300 0.018 0.000 1.161 71 D CA -0.011 53.989 54.000 -0.000 0.000 0.876 71 D CB 0.641 41.438 40.800 -0.004 0.000 1.160 71 D HN 0.254 nan 8.370 nan 0.000 0.459 72 R N 3.531 124.032 120.500 0.000 0.000 2.368 72 R HA 0.348 4.687 4.340 -0.001 0.000 0.302 72 R C -0.311 176.003 176.300 0.023 0.000 1.002 72 R CA -0.696 55.370 56.100 -0.056 0.000 0.929 72 R CB 0.798 31.059 30.300 -0.065 0.000 1.073 72 R HN 0.465 nan 8.270 nan 0.000 0.464 73 Y N -0.940 119.396 120.300 0.060 0.000 2.659 73 Y HA 0.619 5.171 4.550 0.003 0.000 0.333 73 Y C -0.561 175.397 175.900 0.098 0.000 1.064 73 Y CA -1.493 56.647 58.100 0.067 0.000 1.141 73 Y CB 1.076 39.578 38.460 0.069 0.000 1.316 73 Y HN 0.110 nan 8.280 nan 0.000 0.509 74 K N 1.257 121.868 120.400 0.352 0.000 2.259 74 K HA 0.423 4.742 4.320 -0.001 0.000 0.252 74 K C -1.685 175.141 176.600 0.376 0.000 0.936 74 K CA -0.700 55.721 56.287 0.223 0.000 0.810 74 K CB 2.274 34.833 32.500 0.099 0.000 1.143 74 K HN 0.962 nan 8.250 nan 0.000 0.427 75 Y N -1.095 119.314 120.300 0.182 0.000 2.581 75 Y HA 0.581 5.132 4.550 0.001 0.000 0.337 75 Y C -1.212 174.744 175.900 0.094 0.000 1.108 75 Y CA -1.235 56.957 58.100 0.154 0.000 1.033 75 Y CB 1.453 40.050 38.460 0.228 0.000 1.318 75 Y HN 0.565 nan 8.280 nan 0.000 0.459 76 K N 1.478 121.990 120.400 0.188 0.000 2.480 76 K HA 0.737 5.056 4.320 -0.001 0.000 0.258 76 K C -1.255 175.456 176.600 0.186 0.000 0.990 76 K CA -1.337 54.986 56.287 0.059 0.000 0.857 76 K CB 2.179 34.694 32.500 0.026 0.000 1.384 76 K HN 0.614 nan 8.250 nan 0.000 0.446 77 R N 1.054 121.624 120.500 0.117 0.000 2.393 77 R HA 0.373 4.712 4.340 -0.001 0.000 0.310 77 R C -0.869 175.472 176.300 0.068 0.000 0.968 77 R CA -0.964 55.208 56.100 0.119 0.000 0.867 77 R CB 1.511 31.875 30.300 0.107 0.000 1.124 77 R HN 0.451 nan 8.270 nan 0.000 0.450 78 V N 3.841 123.791 119.914 0.060 0.000 2.250 78 V HA 0.114 4.233 4.120 -0.001 0.000 0.268 78 V C 0.024 176.137 176.094 0.033 0.000 1.043 78 V CA -0.746 61.578 62.300 0.039 0.000 0.814 78 V CB 0.074 31.918 31.823 0.035 0.000 1.072 78 V HN 0.837 nan 8.190 nan 0.000 0.451 79 N N 3.863 122.581 118.700 0.029 0.000 2.727 79 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 79 N C 1.139 176.665 175.510 0.027 0.000 1.040 79 N CA 1.631 54.695 53.050 0.024 0.000 0.712 79 N CB -0.924 37.574 38.487 0.018 0.000 0.912 79 N HN 1.189 nan 8.380 nan 0.000 0.545 80 G N -2.046 106.776 108.800 0.036 0.000 2.383 80 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.229 80 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.229 80 G C 0.397 175.321 174.900 0.041 0.000 1.089 80 G CA 0.391 45.513 45.100 0.037 0.000 0.640 80 G HN 1.277 nan 8.290 nan 0.000 0.510 81 A N 0.723 123.565 122.820 0.037 0.000 2.425 81 A HA 0.645 4.964 4.320 -0.001 0.000 0.249 81 A C 0.471 178.090 177.584 0.058 0.000 1.084 81 A CA 0.117 52.175 52.037 0.034 0.000 0.781 81 A CB 0.141 19.156 19.000 0.025 0.000 1.019 81 A HN 0.812 nan 8.150 nan 0.000 0.490 82 I N 2.391 122.988 120.570 0.045 0.000 2.371 82 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 82 I C -0.628 175.528 176.117 0.065 0.000 1.028 82 I CA -0.233 61.109 61.300 0.069 0.000 1.345 82 I CB 1.347 39.333 38.000 -0.024 0.000 1.407 82 I HN 0.259 nan 8.210 nan 0.000 0.501 83 V N 6.074 126.064 119.914 0.125 0.000 2.443 83 V HA 0.210 4.330 4.120 -0.001 0.000 0.293 83 V C -0.198 175.975 176.094 0.132 0.000 1.021 83 V CA -0.701 61.654 62.300 0.091 0.000 0.848 83 V CB 1.474 33.343 31.823 0.076 0.000 0.998 83 V HN 0.812 nan 8.190 nan 0.000 0.424 84 c N 4.882 123.526 118.600 0.072 0.000 2.629 84 c HA 0.272 4.841 4.570 -0.001 0.000 0.410 84 c C 0.902 175.037 174.090 0.075 0.000 1.339 84 c CA -0.683 55.691 56.329 0.076 0.000 1.810 84 c CB -0.767 41.717 42.510 -0.044 0.000 2.549 84 c HN 0.732 nan 8.230 nan 0.000 0.589 85 E N 2.286 122.557 120.200 0.117 0.000 2.373 85 E HA 0.138 4.487 4.350 -0.001 0.000 0.263 85 E C 0.136 176.770 176.600 0.058 0.000 1.073 85 E CA -0.172 56.276 56.400 0.080 0.000 0.894 85 E CB 0.835 30.587 29.700 0.087 0.000 1.008 85 E HN 0.604 nan 8.360 nan 0.000 0.420 89 T N -1.295 113.269 114.554 0.017 0.000 2.788 89 T HA 0.450 4.800 4.350 -0.001 0.000 0.287 89 T C 1.660 176.355 174.700 -0.008 0.000 1.007 89 T CA 1.063 63.164 62.100 0.003 0.000 1.005 89 T CB 1.411 70.280 68.868 0.002 0.000 1.012 89 T HN 1.119 nan 8.240 nan 0.000 0.530 90 S N -0.445 115.245 115.700 -0.017 0.000 2.374 90 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 90 S C 2.144 176.720 174.600 -0.040 0.000 1.037 90 S CA 1.500 59.682 58.200 -0.028 0.000 1.024 90 S CB -1.049 62.134 63.200 -0.029 0.000 0.861 90 S HN 0.796 nan 8.310 nan 0.000 0.456 91 c N 1.257 119.834 118.600 -0.039 0.000 2.432 91 c HA -0.009 4.561 4.570 -0.001 0.000 0.277 91 c C 2.597 176.656 174.090 -0.053 0.000 1.249 91 c CA 1.001 57.297 56.329 -0.055 0.000 1.725 91 c CB -1.470 41.008 42.510 -0.052 0.000 2.028 91 c HN 0.697 nan 8.230 nan 0.000 0.477 92 E N 0.805 120.997 120.200 -0.014 0.000 2.085 92 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 92 E C 1.848 178.413 176.600 -0.058 0.000 0.994 92 E CA 1.179 57.596 56.400 0.028 0.000 0.801 92 E CB -0.182 29.571 29.700 0.088 0.000 0.743 92 E HN 0.611 nan 8.360 nan 0.000 0.453 93 N N 0.801 119.465 118.700 -0.061 0.000 2.084 93 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 93 N C 1.714 177.138 175.510 -0.144 0.000 1.030 93 N CA 1.098 54.091 53.050 -0.095 0.000 0.849 93 N CB -0.233 38.219 38.487 -0.058 0.000 1.012 93 N HN 0.139 nan 8.380 nan 0.000 0.423 94 R N 0.387 120.815 120.500 -0.120 0.000 2.115 94 R HA 0.131 4.470 4.340 -0.001 0.000 0.230 94 R C 2.253 178.459 176.300 -0.156 0.000 1.111 94 R CA 0.591 56.617 56.100 -0.124 0.000 0.976 94 R CB -0.200 30.041 30.300 -0.097 0.000 0.870 94 R HN 0.236 nan 8.270 nan 0.000 0.445 95 I N -0.060 120.402 120.570 -0.180 0.000 2.202 95 I HA -0.339 3.831 4.170 -0.001 0.000 0.242 95 I C 2.679 178.603 176.117 -0.322 0.000 1.091 95 I CA 0.909 62.099 61.300 -0.184 0.000 1.368 95 I CB -0.349 37.578 38.000 -0.122 0.000 1.058 95 I HN 0.309 nan 8.210 nan 0.000 0.410 96 c N 1.223 119.423 118.600 -0.667 0.000 2.413 96 c HA -0.161 4.408 4.570 -0.001 0.000 0.276 96 c C 2.813 176.637 174.090 -0.444 0.000 1.248 96 c CA 1.165 56.878 56.329 -1.027 0.000 1.742 96 c CB -0.957 40.918 42.510 -1.058 0.000 2.017 96 c HN 0.439 nan 8.230 nan 0.000 0.481 97 E N -0.168 119.862 120.200 -0.283 0.000 2.106 97 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 97 E C 2.286 178.796 176.600 -0.150 0.000 0.984 97 E CA 1.455 57.748 56.400 -0.179 0.000 0.806 97 E CB -0.704 28.916 29.700 -0.135 0.000 0.750 97 E HN 0.761 nan 8.360 nan 0.000 0.458 98 c N 1.297 119.813 118.600 -0.140 0.000 2.432 98 c HA -0.124 4.445 4.570 -0.001 0.000 0.277 98 c C 2.265 176.310 174.090 -0.074 0.000 1.249 98 c CA 0.683 56.940 56.329 -0.119 0.000 1.725 98 c CB -0.735 41.714 42.510 -0.103 0.000 2.028 98 c HN 0.399 nan 8.230 nan 0.000 0.477 99 D N 0.587 120.930 120.400 -0.095 0.000 2.097 99 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 99 D C 2.131 178.421 176.300 -0.017 0.000 0.984 99 D CA 1.061 54.988 54.000 -0.122 0.000 0.826 99 D CB -0.549 40.226 40.800 -0.042 0.000 0.973 99 D HN 0.532 nan 8.370 nan 0.000 0.460 100 K N 0.844 121.189 120.400 -0.092 0.000 2.074 100 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 100 K C 1.989 178.528 176.600 -0.102 0.000 1.048 100 K CA 1.529 57.752 56.287 -0.106 0.000 0.926 100 K CB -0.093 32.328 32.500 -0.132 0.000 0.713 100 K HN 0.043 nan 8.250 nan 0.000 0.444 101 A N 0.984 123.736 122.820 -0.112 0.000 1.902 101 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 101 A C 2.351 179.817 177.584 -0.196 0.000 1.181 101 A CA 1.890 53.850 52.037 -0.129 0.000 0.623 101 A CB -0.817 18.111 19.000 -0.120 0.000 0.818 101 A HN 0.524 nan 8.150 nan 0.000 0.443 102 A N -0.141 122.540 122.820 -0.232 0.000 1.902 102 A HA 0.166 4.485 4.320 -0.001 0.000 0.217 102 A C 2.515 179.714 177.584 -0.642 0.000 1.181 102 A CA 2.097 53.824 52.037 -0.516 0.000 0.623 102 A CB -1.041 17.636 19.000 -0.538 0.000 0.818 102 A HN 1.061 nan 8.150 nan 0.000 0.443 103 A N -0.066 122.607 122.820 -0.244 0.000 1.902 103 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 103 A C 2.137 179.654 177.584 -0.110 0.000 1.181 103 A CA 1.592 53.556 52.037 -0.122 0.000 0.623 103 A CB -0.612 18.362 19.000 -0.042 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 I N -1.060 119.438 120.570 -0.121 0.000 2.226 104 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 104 I C 2.699 178.764 176.117 -0.088 0.000 1.100 104 I CA 1.233 62.484 61.300 -0.081 0.000 1.374 104 I CB -0.399 37.556 38.000 -0.076 0.000 1.057 104 I HN 0.557 nan 8.210 nan 0.000 0.413 105 c N 0.845 119.341 118.600 -0.173 0.000 2.429 105 c HA -0.218 4.351 4.570 -0.001 0.000 0.277 105 c C 2.806 176.861 174.090 -0.059 0.000 1.262 105 c CA 0.725 56.958 56.329 -0.159 0.000 1.733 105 c CB -1.081 41.269 42.510 -0.267 0.000 2.010 105 c HN 0.420 nan 8.230 nan 0.000 0.483 106 F N 1.017 120.892 119.950 -0.125 0.000 2.134 106 F HA -0.040 4.485 4.527 -0.003 0.000 0.299 106 F C 2.702 178.468 175.800 -0.056 0.000 1.097 106 F CA 1.354 59.265 58.000 -0.148 0.000 1.264 106 F CB -1.092 37.667 39.000 -0.402 0.000 1.001 106 F HN 0.199 nan 8.300 nan 0.000 0.479 107 R N 0.363 120.940 120.500 0.129 0.000 2.081 107 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 107 R C 2.167 178.504 176.300 0.062 0.000 1.131 107 R CA 1.362 57.506 56.100 0.073 0.000 0.960 107 R CB -0.711 29.609 30.300 0.033 0.000 0.856 107 R HN 0.392 nan 8.270 nan 0.000 0.436 108 Q N -0.095 119.733 119.800 0.047 0.000 2.291 108 Q HA -0.049 4.290 4.340 -0.001 0.000 0.205 108 Q C 0.445 176.480 176.000 0.059 0.000 0.970 108 Q CA 0.966 56.792 55.803 0.038 0.000 0.876 108 Q CB 0.259 29.005 28.738 0.014 0.000 0.935 108 Q HN 0.253 nan 8.270 nan 0.000 0.455 109 N N -0.329 118.428 118.700 0.095 0.000 2.234 109 N HA 0.086 4.826 4.740 -0.001 0.000 0.227 109 N C 0.906 176.509 175.510 0.155 0.000 1.151 109 N CA -0.010 53.111 53.050 0.118 0.000 0.865 109 N CB 0.568 39.133 38.487 0.130 0.000 1.066 109 N HN 0.256 nan 8.380 nan 0.000 0.515 110 L N 1.304 122.609 121.223 0.136 0.000 2.127 110 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 110 L C 2.007 178.953 176.870 0.127 0.000 1.089 110 L CA 1.412 56.328 54.840 0.127 0.000 0.757 110 L CB -0.334 41.761 42.059 0.060 0.000 0.899 110 L HN 0.381 nan 8.230 nan 0.000 0.434 111 N N -1.472 117.288 118.700 0.100 0.000 2.364 111 N HA -0.184 4.555 4.740 -0.001 0.000 0.183 111 N C 1.224 176.802 175.510 0.114 0.000 1.022 111 N CA 1.452 54.555 53.050 0.089 0.000 0.883 111 N CB -0.276 38.250 38.487 0.064 0.000 0.965 111 N HN 0.326 nan 8.380 nan 0.000 0.438 112 T N -4.445 110.196 114.554 0.144 0.000 3.044 112 T HA 0.039 4.388 4.350 -0.001 0.000 0.260 112 T C 0.092 174.927 174.700 0.224 0.000 1.019 112 T CA -0.744 61.449 62.100 0.155 0.000 0.921 112 T CB -0.604 68.339 68.868 0.125 0.000 1.053 112 T HN 0.271 nan 8.240 nan 0.000 0.533 113 Y N 2.975 123.342 120.300 0.112 0.000 2.721 113 Y HA 0.388 4.938 4.550 0.000 0.000 0.329 113 Y C 0.239 176.255 175.900 0.194 0.000 1.211 113 Y CA -0.243 57.943 58.100 0.143 0.000 1.512 113 Y CB 0.316 38.788 38.460 0.021 0.000 1.249 113 Y HN 0.217 nan 8.280 nan 0.000 0.549 114 S N 5.730 121.484 115.700 0.091 0.000 2.519 114 S HA 0.318 4.787 4.470 -0.001 0.000 0.309 114 S C 0.523 175.045 174.600 -0.131 0.000 1.100 114 S CA -0.893 57.326 58.200 0.032 0.000 1.059 114 S CB 1.006 64.188 63.200 -0.030 0.000 1.008 114 S HN 0.871 nan 8.310 nan 0.000 0.478 115 K N 2.878 123.264 120.400 -0.023 0.000 2.280 115 K HA -0.099 4.221 4.320 -0.001 0.000 0.202 115 K C 1.810 178.307 176.600 -0.171 0.000 1.047 115 K CA 1.167 57.436 56.287 -0.029 0.000 0.942 115 K CB -0.049 32.476 32.500 0.041 0.000 0.739 115 K HN 0.710 nan 8.250 nan 0.000 0.457 116 K N -0.325 119.890 120.400 -0.308 0.000 2.442 116 K HA -0.125 4.194 4.320 -0.001 0.000 0.198 116 K C 0.703 177.029 176.600 -0.456 0.000 1.042 116 K CA 1.153 57.215 56.287 -0.375 0.000 0.958 116 K CB -0.018 32.202 32.500 -0.466 0.000 0.766 116 K HN 0.094 nan 8.250 nan 0.000 0.474 117 Y N 1.136 121.183 120.300 -0.420 0.000 2.457 117 Y HA 0.314 4.863 4.550 -0.002 0.000 0.263 117 Y C 0.668 176.179 175.900 -0.648 0.000 1.164 117 Y CA -0.505 57.161 58.100 -0.724 0.000 1.274 117 Y CB -0.018 37.629 38.460 -1.354 0.000 1.097 117 Y HN -0.042 nan 8.280 nan 0.000 0.523 118 M N 0.550 119.991 119.600 -0.265 0.000 2.217 118 M HA 0.113 4.592 4.480 -0.001 0.000 0.354 118 M C 0.478 176.786 176.300 0.014 0.000 1.225 118 M CA 0.195 55.448 55.300 -0.079 0.000 1.137 118 M CB 0.526 33.129 32.600 0.005 0.000 1.576 118 M HN 0.155 nan 8.290 nan 0.000 0.461 119 L N 1.898 123.158 121.223 0.063 0.000 3.737 119 L HA -0.276 4.063 4.340 -0.001 0.000 0.418 119 L C -0.527 176.405 176.870 0.104 0.000 1.216 119 L CA 0.004 54.892 54.840 0.079 0.000 0.915 119 L CB -2.168 39.922 42.059 0.051 0.000 1.834 119 L HN 0.628 nan 8.230 nan 0.000 0.943 120 Y N 2.283 122.564 120.300 -0.031 0.000 2.620 120 Y HA 0.228 4.776 4.550 -0.002 0.000 0.330 120 Y C -1.270 174.623 175.900 -0.011 0.000 1.186 120 Y CA -1.769 56.310 58.100 -0.034 0.000 1.467 120 Y CB 0.510 38.944 38.460 -0.043 0.000 1.262 120 Y HN -0.008 nan 8.280 nan 0.000 0.550 121 P HA -0.024 nan 4.420 nan 0.000 0.267 121 P C -0.107 177.051 177.300 -0.236 0.000 1.205 121 P CA -0.048 62.930 63.100 -0.204 0.000 0.765 121 P CB 0.511 32.147 31.700 -0.106 0.000 0.828 125 L N 1.194 121.853 121.223 -0.940 0.000 2.599 125 L HA 0.213 4.553 4.340 -0.001 0.000 0.230 125 L C 0.090 176.861 176.870 -0.165 0.000 1.141 125 L CA 0.226 54.631 54.840 -0.724 0.000 0.877 125 L CB -0.091 41.377 42.059 -0.986 0.000 1.009 125 L HN 0.279 nan 8.230 nan 0.000 0.447 126 c N 1.817 120.368 118.600 -0.082 0.000 2.227 126 c HA 0.373 4.942 4.570 -0.001 0.000 0.333 126 c C 0.595 174.695 174.090 0.016 0.000 1.145 126 c CA -0.672 55.676 56.329 0.030 0.000 1.643 126 c CB -0.516 42.018 42.510 0.041 0.000 2.185 126 c HN 0.126 nan 8.230 nan 0.000 0.497 127 K N 2.034 122.448 120.400 0.024 0.000 2.426 127 K HA 0.750 5.069 4.320 -0.001 0.000 0.251 127 K C 0.022 176.643 176.600 0.034 0.000 0.941 127 K CA 0.322 56.626 56.287 0.029 0.000 0.808 127 K CB 2.109 34.623 32.500 0.023 0.000 1.265 127 K HN 0.974 nan 8.250 nan 0.000 0.432 128 G N 1.794 110.616 108.800 0.037 0.000 2.373 128 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.634 128 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.634 128 G C -1.710 173.218 174.900 0.047 0.000 1.267 128 G CA -0.178 44.941 45.100 0.032 0.000 1.008 128 G HN 0.730 nan 8.290 nan 0.000 0.497 129 E N -1.311 118.910 120.200 0.034 0.000 2.343 129 E HA 0.777 5.126 4.350 -0.001 0.000 0.278 129 E C -1.304 175.304 176.600 0.014 0.000 0.910 129 E CA -1.167 55.264 56.400 0.051 0.000 0.757 129 E CB 2.675 32.405 29.700 0.049 0.000 1.218 129 E HN 1.014 nan 8.360 nan 0.000 0.435 130 L N 2.233 123.478 121.223 0.037 0.000 2.562 130 L HA 0.476 4.816 4.340 -0.001 0.000 0.266 130 L C -1.120 175.839 176.870 0.149 0.000 0.949 130 L CA -0.632 54.182 54.840 -0.043 0.000 0.879 130 L CB 1.887 43.711 42.059 -0.391 0.000 1.278 130 L HN 0.753 nan 8.230 nan 0.000 0.404 133 c N 0.000 118.696 118.600 0.160 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.353 56.329 0.039 0.000 1.963 133 c CB 0.000 42.444 42.510 -0.110 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568